GENERAL INFO

Title: 000038240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.078497455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9777 0.0057 0.1234 0.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5772 -94.0641 -95.6277 0.0067 10.0148 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -748.078488696 Eh
Zero-point correction 0.291657 Eh
Thermal correction to Energy 0.309769 Eh
Thermal correction to Enthalpy 0.310713 Eh
Thermal correction to Gibbs Free Energy 0.244828 Eh
Sum of electronic and zero-point Energies -747.786832 Eh
Sum of electronic and thermal Energies -747.768720 Eh
Sum of electronic and thermal Enthalpies -747.767776 Eh
Sum of electronic and thermal Free Energies -747.833661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 -0.0063 0.0690 0.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4344 -94.0630 -96.7178 0.0037 -9.3977 0.0029

Report data Creative Commons License
This HTML file Creative Commons License